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Phonon tweaks #276

Merged
merged 9 commits into from
Aug 14, 2023
Merged

Phonon tweaks #276

merged 9 commits into from
Aug 14, 2023

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utf
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@utf utf commented Mar 20, 2023

Optimise phonon workflow.

Main changes:

  • Displacement k-point density dropped down.
  • Use auto_ispin.
  • Use prev_vasp_dir when possible to enable auto_ispin.

@JaGeo I'm currently running some tests to make sure the results are still reasonable.

Fixes #271.

@JaGeo
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JaGeo commented Mar 20, 2023

Great, thanks. We could also add a line in the documentation that k-point settings need to be carefully tested before using the workflow in high-throughput production as there is not yet a large-scale test.

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codecov bot commented Mar 20, 2023

Codecov Report

Merging #276 (ce99a22) into main (02e44c0) will increase coverage by 0.00%.
The diff coverage is 95.83%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #276   +/-   ##
=======================================
  Coverage   64.96%   64.96%           
=======================================
  Files          74       74           
  Lines        7196     7199    +3     
  Branches      946      947    +1     
=======================================
+ Hits         4675     4677    +2     
- Misses       2221     2222    +1     
  Partials      300      300           
Impacted Files Coverage Δ
src/atomate2/settings.py 95.45% <ø> (-0.11%) ⬇️
src/atomate2/vasp/jobs/phonons.py 80.00% <50.00%> (-0.90%) ⬇️
src/atomate2/vasp/flows/phonons.py 89.24% <100.00%> (+0.35%) ⬆️

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JaGeo commented Jun 10, 2023

Is it fine to merge from your side, @utf ? I will work on the phonon workflow next week and it would be great if this gets merged before to not deal woth merge conflicts.

@utf utf merged commit a89e6be into main Aug 14, 2023
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@utf utf added the enhancement Improvements to existing features label Sep 1, 2023
@janosh janosh deleted the phonon-tweaks branch October 18, 2023 17:51
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Extremely tight phonon k-point mesh
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